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Articleid 6092

Compile data set for download or QSAR
Found 18 hits of Enzyme Inhibition Constant Data   
Target/Host
(Institution)
LigandTarget/Host
Links
Ligand
Links
Trg + Lig
Links
Ki
nM
ΔG°
kJ/mole
IC50
nM
Kd
nM
EC50/IC50
nM
koff
s-1
kon
M-1s-1
pHTemp
°C
Acetylcholinesterase


(Homo sapiens (human))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 6.16n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
3D
3D Structure (crystal)
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM8960
PNG
((+/-)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimet...)
Show SMILES COc1cc2CC(CC3CCN(Cc4ccccc4)CC3)C(=O)c2cc1OC
Show InChI InChI=1S/C24H29NO3/c1-27-22-14-19-13-20(24(26)21(19)15-23(22)28-2)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18/h3-7,14-15,17,20H,8-13,16H2,1-2H3
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n/an/a 4.94E+3n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM225274
PNG
(2-[4-(4-Ethylpiperazin-1-yl)phenyl]-1H-benzo[d]imi...)
Show SMILES CCN1CCN(CC1)c1ccc(cc1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C19H22N4/c1-2-22-11-13-23(14-12-22)16-9-7-15(8-10-16)19-20-17-5-3-4-6-18(17)21-19/h3-10H,2,11-14H2,1H3,(H,20,21)
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n/an/a 5.18E+3n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM225276
PNG
(2-[4-(4-Benzylpiperazin-1-yl)phenyl]-1H-benzo[d]im...)
Show SMILES C(N1CCN(CC1)c1ccc(cc1)-c1nc2ccccc2[nH]1)c1ccccc1
Show InChI InChI=1S/C24H24N4/c1-2-6-19(7-3-1)18-27-14-16-28(17-15-27)21-12-10-20(11-13-21)24-25-22-8-4-5-9-23(22)26-24/h1-13H,14-18H2,(H,25,26)
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n/an/a 5.22E+3n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM225280
PNG
(5-Methoxy-2-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-...)
Show SMILES COc1ccc2[nH]c(nc2c1)-c1ccc(cc1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H26N4O/c1-30-22-11-12-23-24(17-22)27-25(26-23)20-7-9-21(10-8-20)29-15-13-28(14-16-29)18-19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3,(H,26,27)
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n/an/a 1.15E+4n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM225273
PNG
(2-[4-(4-Methylpiperazin-1-yl)phenyl]-1H-benzo[d]im...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C18H20N4/c1-21-10-12-22(13-11-21)15-8-6-14(7-9-15)18-19-16-4-2-3-5-17(16)20-18/h2-9H,10-13H2,1H3,(H,19,20)
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n/an/a 1.57E+4n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM225277
PNG
(5-Methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-...)
Show SMILES COc1ccc2[nH]c(nc2c1)-c1ccc(cc1)N1CCN(C)CC1
Show InChI InChI=1S/C19H22N4O/c1-22-9-11-23(12-10-22)15-5-3-14(4-6-15)19-20-17-8-7-16(24-2)13-18(17)21-19/h3-8,13H,9-12H2,1-2H3,(H,20,21)
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n/an/a 1.78E+4n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM225278
PNG
(5-Methoxy-2-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-b...)
Show SMILES CCN1CCN(CC1)c1ccc(cc1)-c1nc2cc(OC)ccc2[nH]1
Show InChI InChI=1S/C20H24N4O/c1-3-23-10-12-24(13-11-23)16-6-4-15(5-7-16)20-21-18-9-8-17(25-2)14-19(18)22-20/h4-9,14H,3,10-13H2,1-2H3,(H,21,22)
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n/an/a 2.02E+4n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM225274
PNG
(2-[4-(4-Ethylpiperazin-1-yl)phenyl]-1H-benzo[d]imi...)
Show SMILES CCN1CCN(CC1)c1ccc(cc1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C19H22N4/c1-2-22-11-13-23(14-12-22)16-9-7-15(8-10-16)19-20-17-5-3-4-6-18(17)21-19/h3-10H,2,11-14H2,1H3,(H,20,21)
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n/an/a 3.49E+4n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM225276
PNG
(2-[4-(4-Benzylpiperazin-1-yl)phenyl]-1H-benzo[d]im...)
Show SMILES C(N1CCN(CC1)c1ccc(cc1)-c1nc2ccccc2[nH]1)c1ccccc1
Show InChI InChI=1S/C24H24N4/c1-2-6-19(7-3-1)18-27-14-16-28(17-15-27)21-12-10-20(11-13-21)24-25-22-8-4-5-9-23(22)26-24/h1-13H,14-18H2,(H,25,26)
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n/an/a 9.72E+4n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM225279
PNG
(5-Methoxy-2-[4-(4-phenylpiperazin-1-yl)phenyl]-1H-...)
Show SMILES COc1ccc2[nH]c(nc2c1)-c1ccc(cc1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C24H24N4O/c1-29-21-11-12-22-23(17-21)26-24(25-22)18-7-9-20(10-8-18)28-15-13-27(14-16-28)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H,25,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM225279
PNG
(5-Methoxy-2-[4-(4-phenylpiperazin-1-yl)phenyl]-1H-...)
Show SMILES COc1ccc2[nH]c(nc2c1)-c1ccc(cc1)N1CCN(CC1)c1ccccc1
Show InChI InChI=1S/C24H24N4O/c1-29-21-11-12-22-23(17-21)26-24(25-22)18-7-9-20(10-8-18)28-15-13-27(14-16-28)19-5-3-2-4-6-19/h2-12,17H,13-16H2,1H3,(H,25,26)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Butyrylcholinesterase (BChE)


(Equus caballus (Horse))
BDBM225275
PNG
(2-[4-(4-Phenylpiperazin-1-yl)phenyl]-1H-benzo[d]im...)
Show SMILES C1CN(CCN1c1ccccc1)c1ccc(cc1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C23H22N4/c1-2-6-19(7-3-1)26-14-16-27(17-15-26)20-12-10-18(11-13-20)23-24-21-8-4-5-9-22(21)25-23/h1-13H,14-17H2,(H,24,25)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM225275
PNG
(2-[4-(4-Phenylpiperazin-1-yl)phenyl]-1H-benzo[d]im...)
Show SMILES C1CN(CCN1c1ccccc1)c1ccc(cc1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C23H22N4/c1-2-6-19(7-3-1)26-14-16-27(17-15-26)20-12-10-18(11-13-20)23-24-21-8-4-5-9-22(21)25-23/h1-13H,14-17H2,(H,24,25)
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n/an/a>1.00E+5n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM225273
PNG
(2-[4-(4-Methylpiperazin-1-yl)phenyl]-1H-benzo[d]im...)
Show SMILES CN1CCN(CC1)c1ccc(cc1)-c1nc2ccccc2[nH]1
Show InChI InChI=1S/C18H20N4/c1-21-10-12-22(13-11-21)15-8-6-14(7-9-15)18-19-16-4-2-3-5-17(16)20-18/h2-9H,10-13H2,1H3,(H,19,20)
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n/an/a 1.17E+5n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM225278
PNG
(5-Methoxy-2-[4-(4-ethylpiperazin-1-yl)phenyl]-1H-b...)
Show SMILES CCN1CCN(CC1)c1ccc(cc1)-c1nc2cc(OC)ccc2[nH]1
Show InChI InChI=1S/C20H24N4O/c1-3-23-10-12-24(13-11-23)16-6-4-15(5-7-16)20-21-18-9-8-17(25-2)14-19(18)22-20/h4-9,14H,3,10-13H2,1-2H3,(H,21,22)
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n/an/a 1.21E+5n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM225280
PNG
(5-Methoxy-2-[4-(4-benzylpiperazin-1-yl)phenyl]-1H-...)
Show SMILES COc1ccc2[nH]c(nc2c1)-c1ccc(cc1)N1CCN(Cc2ccccc2)CC1
Show InChI InChI=1S/C25H26N4O/c1-30-22-11-12-23-24(17-22)27-25(26-23)20-7-9-21(10-8-20)29-15-13-28(14-16-29)18-19-5-3-2-4-6-19/h2-12,17H,13-16,18H2,1H3,(H,26,27)
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n/an/a 1.44E+5n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
Acetylcholinesterase


(Homo sapiens (human))
BDBM225277
PNG
(5-Methoxy-2-[4-(4-methylpiperazin-1-yl)phenyl]-1H-...)
Show SMILES COc1ccc2[nH]c(nc2c1)-c1ccc(cc1)N1CCN(C)CC1
Show InChI InChI=1S/C19H22N4O/c1-22-9-11-23(12-10-22)15-5-3-14(4-6-15)19-20-17-8-7-16(24-2)13-18(17)21-19/h3-8,13H,9-12H2,1-2H3,(H,20,21)
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n/an/a 2.29E+5n/an/an/an/an/an/a



Hacettepe University



Assay Description
Reactions were performed in a mediumcontaining substrate (0.05-0.4 mM) combined with 0.125 mM DTNB in 100 mM 3-(N-morpholino)propanesulfonic acid buf...


Bioorg Chem 72: 208-214 (2017)


BindingDB Entry DOI: 10.7270/Q2JM28HK
More data for this
Ligand-Target Pair
* indicates data uncertainty>20%